CID 42607437

1-(2e,6e,10e-phytatrienyl)-2-(2e,6e10e-phytatrienyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H89NO6P
SMILES
CC(C)CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCC(C)C)/C)/C)/C
InChI
InChI=1S/C48H88NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h24-25,28-29,32-33,40-41,48H,14-23,26-27,30-31,34-39H2,1-13H3/p+1/b42-24+,43-25+,44-28+,45-29+,46-32+,47-33+/t48-/m1/s1
InChIKey
ZVGXPYSQQQYZBI-NHZIYRRHSA-O
Compound name
2-[[(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.64276 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.65004 284.2
[M+Na]+ 829.63198 290.8
[M-H]- 805.63548 286.0
[M+NH4]+ 824.67658 301.4
[M+K]+ 845.60592 298.1
[M+H-H2O]+ 789.64002 272.5
[M+HCOO]- 851.64096 275.5
[M+CH3COO]- 865.65661 298.0
[M+Na-2H]- 827.61743 268.0
[M]+ 806.64221 283.6
[M]- 806.64331 283.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.